CheS-Mapper 2.0 for visual validation of (Q)SAR models

Table 1 Overview of new features and their application to a variety of use cases

	New feature
(a)	Sorting of compound/cluster list according to selected feature
(b)	Highlighting two features simultaneously
(c)	Computing embedding quality and distances
(d)	Determination of common properties of compounds/clusters
(e)	Compute mean SALI values to detect activity cliffs
(f)	KNIME integration
Dataset	Use case	(a)	(b)	(c)	(d)	(e)	(f)
Caco-2	Inspect (Q)SAR information using integrated features	$\sqrt$		$\sqrt$		$\sqrt$
	Compare (Q)SAR models and validation methods	$\sqrt$	$\sqrt$		$\sqrt$		$\sqrt$
Cox-2	Inspect (Q)SAR information by mining structural fragments	$\sqrt$		$\sqrt$	$\sqrt$	$\sqrt$
	Inspect validation results with respect to activity cliffs	$\sqrt$			$\sqrt$	$\sqrt$
EPA FHM	Inspect applicability domain algorithms	$\sqrt$		$\sqrt$	$\sqrt$
CPDB Hamster	Compare modeling with different feature sets	$\sqrt$	$\sqrt$	$\sqrt$	$\sqrt$	$\sqrt$
	(Provided in Additional file 2)

ISSN: 1758-2946